4-[9-[5-cyano-2-(4-cyano-2-fluorophenyl)-3-[3-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile

C54H25FN8 — CID 153302951

About 4-[9-[5-cyano-2-(4-cyano-2-fluorophenyl)-3-[3-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile

4-[9-[5-cyano-2-(4-cyano-2-fluorophenyl)-3-[3-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 153302951) has the molecular formula C54H25FN8 and a molecular weight of 804.85 g/mol. Its IUPAC name is 4-[9-[5-cyano-2-(4-cyano-2-fluorophenyl)-3-[3-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[9-[5-cyano-2-(4-cyano-2-fluorophenyl)-3-[3-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 153302951
• Molecular Formula: C54H25FN8
• Molecular Weight: 804.85 g/mol
• Exact Mass: 804.22
• IUPAC Name: 4-[9-[5-cyano-2-(4-cyano-2-fluorophenyl)-3-[3-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)cc(-n3c4ccccc4c4cc(-c5ccc(C#N)cc5C#N)ccc43)c2-c2ccc(C#N)cc2F)c([N+]#[C-])c1
• InChI: InChI=1S/C54H25FN8/c1-60-38-15-18-40(47(27-38)61-2)36-14-20-51-45(26-36)42-8-4-6-10-49(42)63(51)53-24-34(30-58)23-52(54(53)43-17-12-33(29-57)22-46(43)55)62-48-9-5-3-7-41(48)44-25-35(13-19-50(44)62)39-16-11-32(28-56)21-37(39)31-59/h3-27H
• InChIKey: PMYKUAGNERAONJ-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 113.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.85
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[9-[5-cyano-2-(4-cyano-2-fluorophenyl)-3-[3-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 4-[9-[5-cyano-2-(4-cyano-2-fluorophenyl)-3-[3-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 153302951) is 4-[9-[5-cyano-2-(4-cyano-2-fluorophenyl)-3-[3-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 4-[9-[5-cyano-2-(4-cyano-2-fluorophenyl)-3-[3-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 4-[9-[5-cyano-2-(4-cyano-2-fluorophenyl)-3-[3-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)cc(-n3c4ccccc4c4cc(-c5ccc(C#N)cc5C#N)ccc43)c2-c2ccc(C#N)cc2F)c([N+]#[C-])c1.

What is the InChIKey of 4-[9-[5-cyano-2-(4-cyano-2-fluorophenyl)-3-[3-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

The InChIKey is PMYKUAGNERAONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H25FN8/c1-60-38-15-18-40(47(27-38)61-2)36-14-20-51-45(26-36)42-8-4-6-10-49(42)63(51)53-24-34(30-58)23-52(54(53)43-17-12-33(29-57)22-46(43)55)62-48-9-5-3-7-41(48)44-25-35(13-19-50(44)62)39-16-11-32(28-56)21-37(39)31-59/h3-27H.

What are the key properties of 4-[9-[5-cyano-2-(4-cyano-2-fluorophenyl)-3-[3-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

4-[9-[5-cyano-2-(4-cyano-2-fluorophenyl)-3-[3-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 804.85 g/mol, XLogP of 13.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[5-cyano-2-(4-cyano-2-fluorophenyl)-3-[3-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 153302951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).